N-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide

C14H16N2O4 — CID 130442025

IUPACN-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide
SMILESC=C/C=C1/C(=O)N(C(C)C(=O)NC(C)=O)C(=O)/C1=C/C
InChIInChI=1S/C14H16N2O4/c1-5-7-11-10(6-2)13(19)16(14(11)20)8(3)12(18)15-9(4)17/h5-8H,1H2,2-4H3,(H,15,17,18)/b10-6+,11-7+
InChIKeyCSCPIXUDYNFGTH-JMQWPVDRSA-N
MW276.29 g/mol
LogP0.47
Rot. Bonds3

About N-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide

N-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide (PubChem CID 130442025) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is N-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide
PubChem CID130442025
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC NameN-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide
SMILESC=C/C=C1/C(=O)N(C(C)C(=O)NC(C)=O)C(=O)/C1=C/C
InChIInChI=1S/C14H16N2O4/c1-5-7-11-10(6-2)13(19)16(14(11)20)8(3)12(18)15-9(4)17/h5-8H,1H2,2-4H3,(H,15,17,18)/b10-6+,11-7+
InChIKeyCSCPIXUDYNFGTH-JMQWPVDRSA-N
XLogP0.47
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide?
The IUPAC name of N-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide (CID 130442025) is N-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide?
The canonical SMILES for N-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide is C=C/C=C1/C(=O)N(C(C)C(=O)NC(C)=O)C(=O)/C1=C/C.
What is the InChIKey of N-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide?
The InChIKey is CSCPIXUDYNFGTH-JMQWPVDRSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-5-7-11-10(6-2)13(19)16(14(11)20)8(3)12(18)15-9(4)17/h5-8H,1H2,2-4H3,(H,15,17,18)/b10-6+,11-7+.
What are the key properties of N-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide?
N-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide has a molecular weight of 276.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]propanamide is sourced from PubChem (CID 130442025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).